2-[(3,5-dimethyl-4-nitro-2-pyridinyl)methylsulfanyl]phenol

C14H14N2O3S — CID 103182105

IUPAC2-[(3,5-dimethyl-4-nitro-2-pyridinyl)methylsulfanyl]phenol
SMILESCc1cnc(CSc2ccccc2O)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C14H14N2O3S/c1-9-7-15-11(10(2)14(9)16(18)19)8-20-13-6-4-3-5-12(13)17/h3-7,17H,8H2,1-2H3
InChIKeyAKSFGBOUBWVPIE-UHFFFAOYSA-N
MW290.34 g/mol
LogP3.60
Rot. Bonds4

About 2-[(3,5-dimethyl-4-nitro-2-pyridinyl)methylsulfanyl]phenol

2-[(3,5-dimethyl-4-nitro-2-pyridinyl)methylsulfanyl]phenol (PubChem CID 103182105) has the molecular formula C14H14N2O3S and a molecular weight of 290.34 g/mol. Its IUPAC name is 2-[(3,5-dimethyl-4-nitro-2-pyridinyl)methylsulfanyl]phenol.

Molecular Properties

Compound Name2-[(3,5-dimethyl-4-nitro-2-pyridinyl)methylsulfanyl]phenol
PubChem CID103182105
Molecular FormulaC14H14N2O3S
Molecular Weight290.34 g/mol
Exact Mass290.07
IUPAC Name2-[(3,5-dimethyl-4-nitro-2-pyridinyl)methylsulfanyl]phenol
SMILESCc1cnc(CSc2ccccc2O)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C14H14N2O3S/c1-9-7-15-11(10(2)14(9)16(18)19)8-20-13-6-4-3-5-12(13)17/h3-7,17H,8H2,1-2H3
InChIKeyAKSFGBOUBWVPIE-UHFFFAOYSA-N
XLogP3.60
TPSA76.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[(3,5-dimethyl-4-nitro-2-pyridinyl)methylsulfanyl]phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3,5-dimethyl-4-nitro-2-pyridinyl)-3-phenylpropan-2-amine
CID 103184744
3-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]pentan-2-ol
CID 103182311
3-[(3,5-dimethyl-4-nitro-2-pyridinyl)methylsulfanyl]-5-fluoroaniline
CID 103186022
2-(3,5-dimethyl-4-nitro-2-pyridinyl)acetic acid
CID 103185934
methyl 3-[(3,5-dimethyl-4-nitro-2-pyridinyl)methylsulfanyl]butanoate
CID 103185378
1-(3,5-dimethyl-4-nitro-2-pyridinyl)-4-methylpentan-3-ol
CID 103182326
2-(chloromethyl)-3,5-dimethyl-4-nitropyridine;hydrate;hydrochloride
CID 141317816
N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-2,6-dimethylaniline
CID 103185644
N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-2,5-dimethylpyrrol-1-amine
CID 103185755
2-[2-(1-bromoethyl)-3-methylbutyl]-3,5-dimethyl-4-nitropyridine
CID 103182535
2-(3-chlorobutyl)-3,5-dimethyl-4-nitropyridine
CID 103182406
N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-1-pyridin-3-ylethanamine
CID 103185520

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dimethyl-4-nitro-2-pyridinyl)methylsulfanyl]phenol?
The IUPAC name of 2-[(3,5-dimethyl-4-nitro-2-pyridinyl)methylsulfanyl]phenol (CID 103182105) is 2-[(3,5-dimethyl-4-nitro-2-pyridinyl)methylsulfanyl]phenol.
What is the SMILES notation for 2-[(3,5-dimethyl-4-nitro-2-pyridinyl)methylsulfanyl]phenol?
The canonical SMILES for 2-[(3,5-dimethyl-4-nitro-2-pyridinyl)methylsulfanyl]phenol is Cc1cnc(CSc2ccccc2O)c(C)c1[N+](=O)[O-].
What is the InChIKey of 2-[(3,5-dimethyl-4-nitro-2-pyridinyl)methylsulfanyl]phenol?
The InChIKey is AKSFGBOUBWVPIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O3S/c1-9-7-15-11(10(2)14(9)16(18)19)8-20-13-6-4-3-5-12(13)17/h3-7,17H,8H2,1-2H3.
What are the key properties of 2-[(3,5-dimethyl-4-nitro-2-pyridinyl)methylsulfanyl]phenol?
2-[(3,5-dimethyl-4-nitro-2-pyridinyl)methylsulfanyl]phenol has a molecular weight of 290.34 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dimethyl-4-nitro-2-pyridinyl)methylsulfanyl]phenol is sourced from PubChem (CID 103182105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).